GENERAL INFO

Title: 000182640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -575.852639221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6315 1.3862 0.0430 2.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4482 -72.5674 -86.9477 -5.0105 -0.1266 0.2995

JOB |

Energies

Energy Value Units
SCF Done: -575.852640996 Eh
Zero-point correction 0.187706 Eh
Thermal correction to Energy 0.197516 Eh
Thermal correction to Enthalpy 0.198460 Eh
Thermal correction to Gibbs Free Energy 0.152773 Eh
Sum of electronic and zero-point Energies -575.664935 Eh
Sum of electronic and thermal Energies -575.655125 Eh
Sum of electronic and thermal Enthalpies -575.654181 Eh
Sum of electronic and thermal Free Energies -575.699868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6447 -1.3712 0.0033 2.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4745 -72.3873 -86.9535 -4.9269 -0.0010 0.0041

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